BioLiP

PDB

BioLiP

PDB CCD ID:

A1A8R

Number of entries in BioLiP:

Chemical formula:

C41 H82 N2 O6 P

InChI:

InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40+/m0/s1

InChIKey:

NBEADXWAAWCCDG-QDDWGVBQSA-O

SMILES:

Software	SMILES
ACDLabs 14.52	C[N+](C)(C)CCOP(O)(=O)OCC(NC(=O)CCCCCCC/C=C\CCCCCCCC)C(O)\C=C\CCCCCCCCCCCCC
CACTVS 3.385	CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC)O
CACTVS 3.385	CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O

Name:

N-oleoyl-D-erythro-sphingosylphosphorylcholine;
N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine;
N-Oleoylsphingomyelin

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).